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1
Molecular dynamics/order parameter extrapolation for bionanosystem simulations
Molecular dynamics/order parameter extrapolation for bionanosystem simulations
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Molecular dynamics/order parameter extrapolation for bionanosystem simulations

Miao, Yinglong ; Ortoleva, Peter J

Journal of computational chemistry, 2009-02, Vol.30 (3), p.423-437 [Periódico revisado por pares]

Hoboken: Wiley Subscription Services, Inc., A Wiley Company

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2
The Ad‐MD method to calculate NMR shift including effects due to conformational dynamics: The 31P NMR shift in DNA
The Ad‐MD method to calculate NMR shift including effects due to conformational dynamics: The 31P NMR shift in DNA
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The Ad‐MD method to calculate NMR shift including effects due to conformational dynamics: The 31P NMR shift in DNA

Fukal, Jiří ; Buděšínský, Miloš ; Páv, Ondřej ; Jurečka, Petr ; Zgarbová, Marie ; Šebera, Jakub ; Sychrovský, Vladimír

Journal of computational chemistry, 2022-01, Vol.43 (2), p.132-143 [Periódico revisado por pares]

Hoboken, USA: John Wiley & Sons, Inc

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3
A general expression for the statistical error in a diffusion coefficient obtained from a solid‐state molecular‐dynamics simulation
A general expression for the statistical error in a diffusion coefficient obtained from a solid‐state molecular‐dynamics simulation
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A general expression for the statistical error in a diffusion coefficient obtained from a solid‐state molecular‐dynamics simulation

Usler, Adrian L. ; Kemp, Dennis ; Bonkowski, Alexander ; De Souza, Roger A.

Journal of computational chemistry, 2023-05, Vol.44 (14), p.1347-1359 [Periódico revisado por pares]

Hoboken, USA: John Wiley & Sons, Inc

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4
Development of dissociative force field for all‐atomistic molecular dynamics calculation of fracture of polymers
Development of dissociative force field for all‐atomistic molecular dynamics calculation of fracture of polymers
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Development of dissociative force field for all‐atomistic molecular dynamics calculation of fracture of polymers

Fujimoto, Kazushi ; Payal, Rajadeep Singh ; Hattori, Tomonori ; Shinoda, Wataru ; Nakagaki, Masayuki ; Sakaki, Shigeyoshi ; Okazaki, Susumu

Journal of computational chemistry, 2019-11, Vol.40 (29), p.2571-2576 [Periódico revisado por pares]

Hoboken, USA: John Wiley & Sons, Inc

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5
Molecular dynamics analysis of Mg2+‐dependent cleavage of a pistol ribozyme reveals a fail‐safe secondary ion for catalysis
Molecular dynamics analysis of Mg2+‐dependent cleavage of a pistol ribozyme reveals a fail‐safe secondary ion for catalysis
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Molecular dynamics analysis of Mg2+‐dependent cleavage of a pistol ribozyme reveals a fail‐safe secondary ion for catalysis

Joseph, Newlyn N. ; Roy, Raktim N. ; Steitz, Thomas A.

Journal of computational chemistry, 2020-05, Vol.41 (14), p.1345-1352 [Periódico revisado por pares]

Hoboken, USA: John Wiley & Sons, Inc

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6
Membrane lipids are both the substrates and a mechanistically responsive environment of TMEM16 scramblase proteins
Membrane lipids are both the substrates and a mechanistically responsive environment of TMEM16 scramblase proteins
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Membrane lipids are both the substrates and a mechanistically responsive environment of TMEM16 scramblase proteins

Khelashvili, George ; Cheng, Xiaolu ; Falzone, Maria E. ; Doktorova, Milka ; Accardi, Alessio ; Weinstein, Harel

Journal of computational chemistry, 2020-03, Vol.41 (6), p.538-551 [Periódico revisado por pares]

Hoboken, USA: John Wiley & Sons, Inc

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7
An automatized workflow from molecular dynamic simulation to quantum chemical methods to identify elementary reactions and compute reaction constants
An automatized workflow from molecular dynamic simulation to quantum chemical methods to identify elementary reactions and compute reaction constants
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An automatized workflow from molecular dynamic simulation to quantum chemical methods to identify elementary reactions and compute reaction constants

Schmitz, Gunnar ; Yönder, Özlem ; Schnieder, Bastian ; Schmid, Rochus ; Hättig, Christof

Journal of computational chemistry, 2021-12, Vol.42 (32), p.2264-2282 [Periódico revisado por pares]

Hoboken, USA: John Wiley & Sons, Inc

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8
Hydration of copper(II) amino acids complexes
Hydration of copper(II) amino acids complexes
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Hydration of copper(II) amino acids complexes

Bukharov, Mikhail S. ; Shtyrlin, Valery G. ; Gilyazetdinov, Edward M. ; Serov, Nikita Yu ; Madzhidov, Timur I.

Journal of computational chemistry, 2018-05, Vol.39 (14), p.821-826 [Periódico revisado por pares]

United States: Wiley Subscription Services, Inc

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9
Development of massive multilevel molecular dynamics simulation program, platypus (PLATform for dYnamic protein unified simulation), for the elucidation of protein functions
Development of massive multilevel molecular dynamics simulation program, platypus (PLATform for dYnamic protein unified simulation), for the elucidation of protein functions
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Development of massive multilevel molecular dynamics simulation program, platypus (PLATform for dYnamic protein unified simulation), for the elucidation of protein functions

Takano, Yu ; Nakata, Kazuto ; Yonezawa, Yasushige ; Nakamura, Haruki

Journal of computational chemistry, 2016-05, Vol.37 (12), p.1125-1132 [Periódico revisado por pares]

United States: Blackwell Publishing Ltd

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10
Revised mechanism of carboxylation of ribulose‐1,5‐biphosphate by rubisco from large scale quantum chemical calculations
Revised mechanism of carboxylation of ribulose‐1,5‐biphosphate by rubisco from large scale quantum chemical calculations
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Revised mechanism of carboxylation of ribulose‐1,5‐biphosphate by rubisco from large scale quantum chemical calculations

Cummins, Peter L. ; Kannappan, Babu ; Gready, Jill E.

Journal of computational chemistry, 2018-08, Vol.39 (21), p.1656-1665 [Periódico revisado por pares]

United States: Wiley Subscription Services, Inc

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